element(s): ['C', 'H', 'N'] AFLOW prototype label: AB2C2_mP40_14_2e_4e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8008', '1.2884152', '0.92793445', '156.6427', '0.49971103', '0.62791265', '0.24711647', '0.49694016', '0.64137719', '0.49608828', '0.17040596', '0.94890862', '0.031576171', '0.8499674', '0.8902069', '0.81165225', '0.84811308', '0.88571687', '0.62059022', '0.14497751', '0.81551811', '0.011273489', '0.0036879054', '0.88504641', '0.86952299', '0.574898', '0.59292177', '0.20511082', '0.567789', '0.62079214', '0.6889016', '0.39948641', '0.672528', '0.26927328'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] representative atom coordinates = [[5.0028897e-01 6.2791265e-01 2.5259456e-01] [5.0305984e-01 6.4137719e-01 8.5188000e-04] [8.2959404e-01 9.4890862e-01 1.3882979e-01] [1.5003260e-01 8.9020690e-01 3.8315150e-02] [1.5188692e-01 8.8571687e-01 2.2752286e-01] [8.5502249e-01 8.1551811e-01 1.3370402e-01] [9.9631209e-01 8.8504641e-01 1.3416492e-01] [4.2510200e-01 5.9292177e-01 3.6978718e-01] [4.3221100e-01 6.2079214e-01 8.7888740e-01] [6.0051359e-01 6.7252800e-01 1.3021313e-01]] spacegroup = 14 cell = [[3.8869, 0, 0], [0, 12.6275, 0], [0.22665736989153, 0, 9.0916751309467]] ========================================= Step Time Energy fmax BFGS: 0 16:11:48 -176.506264 15.196576 BFGS: 1 16:11:49 -181.178112 14.709519 BFGS: 2 16:11:49 -182.132510 11.119619 BFGS: 3 16:11:49 -179.141698 18.749421 BFGS: 4 16:11:49 -181.952520 14.436566 BFGS: 5 16:11:49 -182.646811 12.447652 BFGS: 6 16:11:50 -183.081396 7.341507 BFGS: 7 16:11:50 -183.309115 2.857103 BFGS: 8 16:11:51 -183.445235 1.483618 BFGS: 9 16:11:51 -183.656131 4.125994 BFGS: 10 16:11:51 -183.725838 4.292244 BFGS: 11 16:11:52 -183.734165 2.356716 BFGS: 12 16:11:52 -183.822792 2.288107 BFGS: 13 16:11:52 -183.846438 1.655864 BFGS: 14 16:11:53 -183.838061 2.235526 BFGS: 15 16:11:53 -183.866415 0.903777 BFGS: 16 16:11:54 -183.892061 0.842587 BFGS: 17 16:11:54 -183.898332 1.678797 BFGS: 18 16:11:54 -183.765719 4.846667 BFGS: 19 16:11:54 -183.907403 1.183452 BFGS: 20 16:11:55 -183.921666 0.757294 BFGS: 21 16:11:55 -183.928102 0.322359 BFGS: 22 16:11:55 -183.937569 0.217133 BFGS: 23 16:11:55 -183.969599 0.574268 BFGS: 24 16:11:56 -183.998121 0.717066 BFGS: 25 16:11:56 -184.029051 0.918189 BFGS: 26 16:11:56 -184.062768 1.130238 BFGS: 27 16:11:56 -184.088235 1.422741 BFGS: 28 16:11:57 -184.110629 1.604255 BFGS: 29 16:11:57 -184.133979 1.426056 BFGS: 30 16:11:57 -184.153121 0.844410 BFGS: 31 16:11:57 -184.167819 0.716667 BFGS: 32 16:11:58 -184.179094 0.663313 BFGS: 33 16:11:58 -184.187001 1.379400 BFGS: 34 16:11:58 -184.195296 0.666929 BFGS: 35 16:11:58 -184.194536 0.711785 BFGS: 36 16:11:59 -184.197287 0.156484 BFGS: 37 16:11:59 -184.200084 1.150828 BFGS: 38 16:12:00 -184.208989 1.034060 BFGS: 39 16:12:00 -184.209686 0.525345 BFGS: 40 16:12:01 -184.222212 0.452453 BFGS: 41 16:12:01 -184.237029 1.535536 BFGS: 42 16:12:01 -184.161946 1.375704 BFGS: 43 16:12:02 -184.249799 0.690434 BFGS: 44 16:12:02 -184.258393 0.730758 BFGS: 45 16:12:02 -184.266687 1.033230 BFGS: 46 16:12:03 -184.273010 0.505543 BFGS: 47 16:12:03 -184.279326 0.322647 BFGS: 48 16:12:03 -184.283040 1.554143 BFGS: 49 16:12:04 -184.277940 1.452339 BFGS: 50 16:12:04 -184.291430 0.540968 BFGS: 51 16:12:05 -184.294917 0.235307 BFGS: 52 16:12:05 -184.297821 0.543773 BFGS: 53 16:12:05 -184.299905 0.455275 BFGS: 54 16:12:06 -184.302208 0.714895 BFGS: 55 16:12:06 -184.303218 0.639647 BFGS: 56 16:12:06 -184.305312 0.421720 BFGS: 57 16:12:07 -184.308140 0.233360 BFGS: 58 16:12:07 -184.310153 0.246691 BFGS: 59 16:12:07 -184.314205 0.241798 BFGS: 60 16:12:08 -184.318750 0.396997 BFGS: 61 16:12:08 -184.324421 0.523627 BFGS: 62 16:12:08 -184.329138 0.524855 BFGS: 63 16:12:08 -184.334387 0.460333 BFGS: 64 16:12:09 -184.338259 0.356704 BFGS: 65 16:12:09 -184.339599 0.309181 BFGS: 66 16:12:09 -184.341286 0.324106 BFGS: 67 16:12:09 -184.342564 0.323211 BFGS: 68 16:12:10 -184.343821 0.250679 BFGS: 69 16:12:10 -184.344417 0.257091 BFGS: 70 16:12:11 -184.344733 0.176737 BFGS: 71 16:12:11 -184.344963 0.117328 BFGS: 72 16:12:11 -184.345428 0.266669 BFGS: 73 16:12:12 -184.345986 0.337720 BFGS: 74 16:12:12 -184.347056 0.355411 BFGS: 75 16:12:13 -184.348471 0.458769 BFGS: 76 16:12:13 -184.350032 0.410534 BFGS: 77 16:12:14 -184.353196 0.267345 BFGS: 78 16:12:14 -184.354910 0.135050 BFGS: 79 16:12:14 -184.355770 0.080498 BFGS: 80 16:12:15 -184.356536 0.109196 BFGS: 81 16:12:15 -184.356910 0.175949 BFGS: 82 16:12:16 -184.357176 0.193904 BFGS: 83 16:12:16 -184.357471 0.160252 BFGS: 84 16:12:16 -184.357817 0.066906 BFGS: 85 16:12:17 -184.358263 0.099647 BFGS: 86 16:12:17 -184.358950 0.182277 BFGS: 87 16:12:18 -184.359712 0.227560 BFGS: 88 16:12:18 -184.360539 0.237859 BFGS: 89 16:12:19 -184.361046 0.223056 BFGS: 90 16:12:19 -184.360793 0.162900 BFGS: 91 16:12:19 -184.362190 0.210188 BFGS: 92 16:12:20 -184.362458 0.066763 BFGS: 93 16:12:20 -184.363736 0.150524 BFGS: 94 16:12:20 -184.364406 0.192017 BFGS: 95 16:12:21 -184.364484 0.254677 BFGS: 96 16:12:21 -184.363253 0.132423 BFGS: 97 16:12:22 -184.364132 0.104151 BFGS: 98 16:12:22 -184.364519 0.101166 BFGS: 99 16:12:23 -184.364775 0.089065 BFGS: 100 16:12:23 -184.365681 0.111990 BFGS: 101 16:12:23 -184.365695 0.124186 BFGS: 102 16:12:24 -184.367239 0.551348 BFGS: 103 16:12:24 -184.369194 0.309547 BFGS: 104 16:12:24 -184.370666 0.193896 BFGS: 105 16:12:25 -184.371845 0.252305 BFGS: 106 16:12:25 -184.370371 0.343138 BFGS: 107 16:12:25 -184.371154 0.312926 BFGS: 108 16:12:25 -184.372149 0.284757 BFGS: 109 16:12:26 -184.373415 0.233013 BFGS: 110 16:12:26 -184.373517 0.280466 BFGS: 111 16:12:26 -184.374377 0.109701 BFGS: 112 16:12:26 -184.375046 0.159045 BFGS: 113 16:12:27 -184.375862 0.230851 BFGS: 114 16:12:27 -184.376441 0.127982 BFGS: 115 16:12:28 -184.377672 0.266444 BFGS: 116 16:12:28 -184.379295 0.278542 BFGS: 117 16:12:28 -184.384013 0.344612 BFGS: 118 16:12:29 -184.385815 0.593598 BFGS: 119 16:12:29 -184.389958 0.371904 BFGS: 120 16:12:29 -184.391264 0.655960 BFGS: 121 16:12:30 -184.394399 0.474247 BFGS: 122 16:12:30 -184.398327 0.228877 BFGS: 123 16:12:31 -184.399738 0.269745 BFGS: 124 16:12:31 -184.401479 0.218442 BFGS: 125 16:12:31 -184.402039 0.453097 BFGS: 126 16:12:32 -184.404203 0.144993 BFGS: 127 16:12:32 -184.405573 0.160924 BFGS: 128 16:12:32 -184.405581 0.278337 BFGS: 129 16:12:33 -184.407329 0.450629 BFGS: 130 16:12:33 -184.409041 0.527091 BFGS: 131 16:12:34 -184.412102 0.504922 BFGS: 132 16:12:34 -184.414543 0.445257 BFGS: 133 16:12:34 -184.418375 0.393356 BFGS: 134 16:12:34 -184.420351 0.218115 BFGS: 135 16:12:35 -184.420757 0.358991 BFGS: 136 16:12:35 -184.421519 0.112674 BFGS: 137 16:12:35 -184.422266 0.194461 BFGS: 138 16:12:35 -184.423527 0.268901 BFGS: 139 16:12:36 -184.426318 0.249567 BFGS: 140 16:12:36 -184.426594 1.350363 BFGS: 141 16:12:36 -184.427606 0.450666 BFGS: 142 16:12:36 -184.429091 0.468142 BFGS: 143 16:12:37 -184.430104 0.272367 BFGS: 144 16:12:37 -184.432361 0.225148 BFGS: 145 16:12:37 -184.434062 0.252738 BFGS: 146 16:12:38 -184.435995 0.231748 BFGS: 147 16:12:38 -184.437754 0.249760 BFGS: 148 16:12:38 -184.440153 0.159549 BFGS: 149 16:12:38 -184.441360 0.207066 BFGS: 150 16:12:39 -184.443033 0.208176 BFGS: 151 16:12:39 -184.444639 0.196644 BFGS: 152 16:12:39 -184.446147 0.178173 BFGS: 153 16:12:40 -184.447511 0.126566 BFGS: 154 16:12:40 -184.448587 0.120791 BFGS: 155 16:12:40 -184.449659 0.101391 BFGS: 156 16:12:41 -184.450070 0.090331 BFGS: 157 16:12:41 -184.450819 0.115612 BFGS: 158 16:12:41 -184.453385 0.102246 BFGS: 159 16:12:42 -184.453877 0.102219 BFGS: 160 16:12:42 -184.457340 0.178498 BFGS: 161 16:12:42 -184.457790 0.173067 BFGS: 162 16:12:42 -184.459073 0.258824 BFGS: 163 16:12:42 -184.459997 0.219285 BFGS: 164 16:12:42 -184.460985 0.266745 BFGS: 165 16:12:42 -184.461920 0.256036 BFGS: 166 16:12:42 -184.463074 0.292889 BFGS: 167 16:12:43 -184.464099 0.275476 BFGS: 168 16:12:43 -184.465488 0.326615 BFGS: 169 16:12:43 -184.466323 0.276819 BFGS: 170 16:12:43 -184.467894 0.340114 BFGS: 171 16:12:43 -184.471328 0.249980 BFGS: 172 16:12:44 -184.472631 0.213036 BFGS: 173 16:12:44 -184.474610 0.144127 BFGS: 174 16:12:44 -184.477484 0.120472 BFGS: 175 16:12:44 -184.480208 0.586520 BFGS: 176 16:12:45 -184.482490 0.865715 BFGS: 177 16:12:45 -184.481647 1.330390 BFGS: 178 16:12:45 -184.479942 0.760244 BFGS: 179 16:12:45 -184.482485 0.438809 BFGS: 180 16:12:45 -184.483975 1.210462 BFGS: 181 16:12:46 -184.486339 0.204000 BFGS: 182 16:12:46 -184.486684 0.232579 BFGS: 183 16:12:46 -184.487061 0.282048 BFGS: 184 16:12:46 -184.487571 0.330275 BFGS: 185 16:12:47 -184.487980 0.336874 BFGS: 186 16:12:47 -184.489657 0.406663 BFGS: 187 16:12:47 -184.491203 0.565832 BFGS: 188 16:12:48 -184.493450 0.527635 BFGS: 189 16:12:48 -184.495109 0.362057 BFGS: 190 16:12:48 -184.496516 0.317934 BFGS: 191 16:12:49 -184.497493 0.248685 BFGS: 192 16:12:49 -184.497927 0.238193 BFGS: 193 16:12:49 -184.498156 0.210044 BFGS: 194 16:12:49 -184.498622 0.177137 BFGS: 195 16:12:50 -184.499134 0.154148 BFGS: 196 16:12:50 -184.500068 0.191415 BFGS: 197 16:12:50 -184.501583 0.187456 BFGS: 198 16:12:50 -184.503521 0.224661 BFGS: 199 16:12:51 -184.505654 0.245341 BFGS: 200 16:12:51 -184.507808 0.267674 BFGS: 201 16:12:51 -184.510093 0.286604 BFGS: 202 16:12:51 -184.512287 0.302640 BFGS: 203 16:12:52 -184.514319 0.308745 BFGS: 204 16:12:52 -184.516331 0.312783 BFGS: 205 16:12:52 -184.518507 0.308997 BFGS: 206 16:12:53 -184.520433 0.307679 BFGS: 207 16:12:53 -184.522389 0.296264 BFGS: 208 16:12:53 -184.524300 0.293412 BFGS: 209 16:12:53 -184.526167 0.275456 BFGS: 210 16:12:54 -184.527706 0.271963 BFGS: 211 16:12:54 -184.529506 0.251814 BFGS: 212 16:12:54 -184.532029 0.245955 BFGS: 213 16:12:54 -184.533930 0.222943 BFGS: 214 16:12:55 -184.537015 0.170633 BFGS: 215 16:12:55 -184.538444 0.145336 BFGS: 216 16:12:55 -184.538542 0.107523 BFGS: 217 16:12:55 -184.540674 0.088953 BFGS: 218 16:12:55 -184.541434 0.074164 BFGS: 219 16:12:56 -184.542501 0.077785 BFGS: 220 16:12:56 -184.542317 0.106656 BFGS: 221 16:12:56 -184.545684 0.096546 BFGS: 222 16:12:56 -184.545292 0.067823 BFGS: 223 16:12:56 -184.545932 0.137580 BFGS: 224 16:12:57 -184.546255 0.109010 BFGS: 225 16:12:57 -184.545418 0.174448 BFGS: 226 16:12:57 -184.545480 0.229593 BFGS: 227 16:12:57 -184.543924 0.297365 BFGS: 228 16:12:58 -184.544744 0.372584 BFGS: 229 16:12:58 -184.546049 0.436649 BFGS: 230 16:12:58 -184.546923 0.478932 BFGS: 231 16:12:58 -184.550775 0.500528 BFGS: 232 16:12:59 -184.551709 0.510965 BFGS: 233 16:12:59 -184.552862 0.499177 BFGS: 234 16:12:59 -184.554062 0.460372 BFGS: 235 16:12:59 -184.555752 0.342968 BFGS: 236 16:13:00 -184.556739 0.112429 BFGS: 237 16:13:00 -184.557160 0.068214 BFGS: 238 16:13:00 -184.557536 0.080626 BFGS: 239 16:13:00 -184.557657 0.063149 BFGS: 240 16:13:01 -184.558122 0.040781 BFGS: 241 16:13:01 -184.557645 0.045931 BFGS: 242 16:13:01 -184.557652 0.039878 BFGS: 243 16:13:01 -184.558136 0.032818 BFGS: 244 16:13:01 -184.558179 0.022458 BFGS: 245 16:13:02 -184.557533 0.082549 BFGS: 246 16:13:02 -184.557564 0.067020 BFGS: 247 16:13:02 -184.557694 0.073311 BFGS: 248 16:13:02 -184.558237 0.088905 BFGS: 249 16:13:03 -184.560664 0.124832 BFGS: 250 16:13:03 -184.561265 0.114511 BFGS: 251 16:13:03 -184.561639 0.102274 BFGS: 252 16:13:03 -184.559765 0.116479 BFGS: 253 16:13:03 -184.559208 0.127183 BFGS: 254 16:13:03 -184.559307 0.148925 BFGS: 255 16:13:03 -184.564399 0.152269 BFGS: 256 16:13:04 -184.564437 0.153015 BFGS: 257 16:13:04 -184.568130 0.144506 BFGS: 258 16:13:04 -184.567804 0.117879 BFGS: 259 16:13:04 -184.568626 0.067585 BFGS: 260 16:13:04 -184.569146 0.033946 BFGS: 261 16:13:05 -184.568675 0.014632 BFGS: 262 16:13:05 -184.568684 0.010906 BFGS: 263 16:13:05 -184.568562 0.015120 BFGS: 264 16:13:05 -184.568557 0.017286 BFGS: 265 16:13:06 -184.568584 0.016220 BFGS: 266 16:13:06 -184.568133 0.015990 BFGS: 267 16:13:06 -184.568139 0.015633 BFGS: 268 16:13:06 -184.567986 0.017751 BFGS: 269 16:13:07 -184.568029 0.023035 BFGS: 270 16:13:07 -184.568124 0.020583 BFGS: 271 16:13:07 -184.568466 0.028251 BFGS: 272 16:13:07 -184.568377 0.049636 BFGS: 273 16:13:08 -184.566641 0.073813 BFGS: 274 16:13:08 -184.564544 0.104710 BFGS: 275 16:13:08 -184.567259 0.154721 BFGS: 276 16:13:08 -184.566258 0.197649 BFGS: 277 16:13:09 -184.566891 0.235560 BFGS: 278 16:13:09 -184.567498 0.259766 BFGS: 279 16:13:09 -184.570220 0.280075 BFGS: 280 16:13:09 -184.570797 0.293079 BFGS: 281 16:13:10 -184.571631 0.279873 BFGS: 282 16:13:10 -184.573038 0.307272 BFGS: 283 16:13:10 -184.574348 0.213918 BFGS: 284 16:13:10 -184.575052 0.240240 BFGS: 285 16:13:11 -184.575558 0.144663 BFGS: 286 16:13:11 -184.575881 0.197987 BFGS: 287 16:13:11 -184.577409 0.126923 BFGS: 288 16:13:11 -184.577641 0.132308 BFGS: 289 16:13:12 -184.577990 0.106341 BFGS: 290 16:13:12 -184.578284 0.125775 BFGS: 291 16:13:12 -184.578100 0.069249 BFGS: 292 16:13:12 -184.578327 0.125871 BFGS: 293 16:13:12 -184.578044 0.119645 BFGS: 294 16:13:13 -184.579891 0.157952 BFGS: 295 16:13:13 -184.580191 0.225135 BFGS: 296 16:13:13 -184.580654 0.198349 BFGS: 297 16:13:13 -184.581215 0.222983 BFGS: 298 16:13:13 -184.581782 0.205415 BFGS: 299 16:13:14 -184.582467 0.212450 BFGS: 300 16:13:14 -184.583165 0.201614 BFGS: 301 16:13:14 -184.584564 0.204263 BFGS: 302 16:13:14 -184.585303 0.208858 BFGS: 303 16:13:15 -184.586981 0.164329 BFGS: 304 16:13:15 -184.587671 0.250498 BFGS: 305 16:13:15 -184.588576 0.260528 BFGS: 306 16:13:15 -184.589569 0.291793 BFGS: 307 16:13:15 -184.590245 0.285290 BFGS: 308 16:13:15 -184.593425 0.315412 BFGS: 309 16:13:15 -184.594479 0.330680 BFGS: 310 16:13:15 -184.595708 0.319768 BFGS: 311 16:13:16 -184.597134 0.325240 BFGS: 312 16:13:16 -184.598623 0.306736 BFGS: 313 16:13:16 -184.600014 0.321245 BFGS: 314 16:13:16 -184.601681 0.267510 BFGS: 315 16:13:16 -184.603773 0.351021 BFGS: 316 16:13:16 -184.605345 0.336305 BFGS: 317 16:13:16 -184.606513 0.353774 BFGS: 318 16:13:16 -184.607975 0.373648 BFGS: 319 16:13:16 -184.611577 0.341283 BFGS: 320 16:13:16 -184.610567 0.400435 BFGS: 321 16:13:17 -184.611874 0.356950 BFGS: 322 16:13:17 -184.613748 0.414292 BFGS: 323 16:13:17 -184.615583 0.374326 BFGS: 324 16:13:17 -184.619004 0.386242 BFGS: 325 16:13:18 -184.619772 0.414709 BFGS: 326 16:13:18 -184.624401 0.336433 BFGS: 327 16:13:18 -184.626084 0.423589 BFGS: 328 16:13:18 -184.628901 0.334565 BFGS: 329 16:13:19 -184.630264 0.407479 BFGS: 330 16:13:19 -184.632147 0.402211 BFGS: 331 16:13:19 -184.633828 0.380904 BFGS: 332 16:13:19 -184.635645 0.369574 BFGS: 333 16:13:20 -184.637304 0.334083 BFGS: 334 16:13:20 -184.639041 0.308234 BFGS: 335 16:13:20 -184.640611 0.304325 BFGS: 336 16:13:21 -184.642299 0.186099 BFGS: 337 16:13:21 -184.643479 0.325891 BFGS: 338 16:13:21 -184.645226 0.222766 BFGS: 339 16:13:21 -184.646282 0.276758 BFGS: 340 16:13:22 -184.648050 0.229895 BFGS: 341 16:13:22 -184.649491 0.179922 BFGS: 342 16:13:22 -184.651518 0.142668 BFGS: 343 16:13:22 -184.655704 0.098757 BFGS: 344 16:13:23 -184.659217 0.096562 BFGS: 345 16:13:23 -184.663883 0.081143 BFGS: 346 16:13:23 -184.666367 0.143604 BFGS: 347 16:13:23 -184.667734 0.385144 BFGS: 348 16:13:23 -184.669983 0.160065 BFGS: 349 16:13:24 -184.671697 0.150566 BFGS: 350 16:13:24 -184.673063 0.269247 BFGS: 351 16:13:24 -184.674127 0.215819 BFGS: 352 16:13:24 -184.673985 0.289371 BFGS: 353 16:13:24 -184.674984 0.159196 BFGS: 354 16:13:25 -184.675761 0.176115 BFGS: 355 16:13:25 -184.676015 0.069156 BFGS: 356 16:13:25 -184.676438 0.070398 BFGS: 357 16:13:25 -184.676911 0.129547 BFGS: 358 16:13:25 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-186.562051 0.123227 BFGS: 634 16:13:50 -186.562175 0.129151 BFGS: 635 16:13:50 -186.562305 0.131846 BFGS: 636 16:13:50 -186.562437 0.132272 BFGS: 637 16:13:50 -186.562566 0.130480 BFGS: 638 16:13:50 -186.562689 0.127115 BFGS: 639 16:13:50 -186.562803 0.122231 BFGS: 640 16:13:50 -186.562904 0.116323 BFGS: 641 16:13:50 -186.562993 0.109227 BFGS: 642 16:13:50 -186.563067 0.101457 BFGS: 643 16:13:50 -186.563126 0.092310 BFGS: 644 16:13:50 -186.562205 0.082973 BFGS: 645 16:13:50 -186.562228 0.097403 BFGS: 646 16:13:50 -186.562249 0.046737 BFGS: 647 16:13:50 -186.562250 0.088824 BFGS: 648 16:13:51 -186.562248 0.029409 BFGS: 649 16:13:51 -186.562245 0.035859 BFGS: 650 16:13:51 -186.562241 0.027374 BFGS: 651 16:13:51 -186.562238 0.024239 BFGS: 652 16:13:51 -186.562236 0.023649 BFGS: 653 16:13:51 -186.562235 0.024235 BFGS: 654 16:13:51 -186.562235 0.025021 BFGS: 655 16:13:51 -186.562235 0.025974 BFGS: 656 16:13:51 -186.562236 0.026442 BFGS: 657 16:13:51 -186.562236 0.026840 BFGS: 658 16:13:51 -186.562236 0.026906 BFGS: 659 16:13:51 -186.562236 0.026995 BFGS: 660 16:13:51 -186.562236 0.026951 BFGS: 661 16:13:52 -186.562236 0.026899 BFGS: 662 16:13:52 -186.562236 0.026890 BFGS: 663 16:13:52 -186.562236 0.026887 BFGS: 664 16:13:52 -186.562236 0.026890 BFGS: 665 16:13:52 -186.562236 0.026905 BFGS: 666 16:13:52 -186.562236 0.026924 BFGS: 667 16:13:52 -186.562236 0.026959 BFGS: 668 16:13:52 -186.562236 0.027013 BFGS: 669 16:13:52 -186.562236 0.027100 BFGS: 670 16:13:52 -186.562236 0.027240 BFGS: 671 16:13:52 -186.562237 0.027465 BFGS: 672 16:13:52 -186.562237 0.027826 BFGS: 673 16:13:52 -186.562238 0.028405 BFGS: 674 16:13:52 -186.562239 0.029331 BFGS: 675 16:13:52 -186.562241 0.030801 BFGS: 676 16:13:53 -186.562245 0.033100 BFGS: 677 16:13:53 -186.562255 0.036610 BFGS: 678 16:13:53 -186.562275 0.041777 BFGS: 679 16:13:53 -186.562316 0.049131 BFGS: 680 16:13:53 -186.562392 0.058689 BFGS: 681 16:13:53 -186.562495 0.059865 BFGS: 682 16:13:53 -186.562566 0.032911 BFGS: 683 16:13:53 -186.562574 0.005647 BFGS: 684 16:13:53 -186.562559 0.004980 BFGS: 685 16:13:53 -186.562561 0.004886 BFGS: 686 16:13:53 -186.562560 0.000632 BFGS: 687 16:13:53 -186.562560 0.000205 BFGS: 688 16:13:53 -186.562560 0.000017 BFGS: 689 16:13:53 -186.562560 0.000002 BFGS: 690 16:13:53 -186.562560 0.000001 BFGS: 691 16:13:54 -186.562560 0.000000 BFGS: 692 16:13:54 -186.562560 0.000000 BFGS: 693 16:13:54 -186.562560 0.000000 BFGS: 694 16:13:54 -186.562560 0.000000 BFGS: 695 16:13:54 -186.562560 0.000000 BFGS: 696 16:13:54 -186.562560 0.000000 Minimization converged after 696 steps. Maximum force component: 4.6396013738948e-09 eV/Angstrom Maximum stress component: 8.16414871009684e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.45631281 0.67096074 0.29114771] [0.54368719 0.17096074 0.20885229] [0.54368719 0.32903926 0.70885229] [0.45631281 0.82903926 0.79114771] [0.35777606 0.62405103 0.06027954] [0.64222394 0.12405103 0.43972046] [0.64222394 0.37594897 0.93972046] [0.35777606 0.87594897 0.56027954] [0.04044778 0.00344433 0.11934667] [0.95955222 0.50344433 0.38065333] [0.95955222 0.99655567 0.88065333] [0.04044778 0.49655567 0.61934667] [0.08955526 0.86029382 0.12739467] [0.91044474 0.36029382 0.37260533] [0.91044474 0.13970618 0.87260533] [0.08955526 0.63970618 0.62739467] [0.92737923 0.93616246 0.28865859] [0.07262077 0.43616246 0.21134141] [0.07262077 0.06383754 0.71134141] [0.92737923 0.56383754 0.78865859] [0.67052949 0.91445838 0.14353835] [0.32947051 0.41445838 0.35646165] [0.32947051 0.08554162 0.85646165] [0.67052949 0.58554162 0.64353835] [0.93426766 0.92931923 0.16992078] [0.06573234 0.42931923 0.33007922] [0.06573234 0.07068077 0.83007922] [0.93426766 0.57068077 0.66992078] [0.56951893 0.64494792 0.39640089] [0.43048107 0.14494792 0.10359911] [0.43048107 0.35505208 0.60359911] [0.56951893 0.85505208 0.89640089] [0.38969433 0.55637067 0.96897738] [0.61030567 0.05637067 0.53102262] [0.61030567 0.44362933 0.03102262] [0.38969433 0.94362933 0.46897738] [0.31997456 0.70175146 0.16349636] [0.68002544 0.20175146 0.33650364] [0.68002544 0.29824854 0.83650364] [0.31997456 0.79824854 0.66349636]] cellpar = Cell([[3.719045575794246, 9.91338068110614e-19, 0.1778213203841011], [2.354119241641993e-19, 12.098055568629732, 5.5076911479156286e-17], [0.8339081496748164, 3.7318043917138804e-17, 8.869480383392338]]) forces = [[-3.24056822e-09 -5.09403971e-10 -3.80332027e-10] [ 3.24056822e-09 -5.09403971e-10 3.80332027e-10] [ 3.24056822e-09 5.09403971e-10 3.80332027e-10] [-3.24056822e-09 5.09403971e-10 -3.80332027e-10] [-1.62508190e-09 -4.32342703e-09 -2.99450054e-09] [ 1.62508190e-09 -4.32342703e-09 2.99450054e-09] [ 1.62508190e-09 4.32342703e-09 2.99450054e-09] [-1.62508190e-09 4.32342703e-09 -2.99450054e-09] [-8.15559644e-10 -1.15001305e-09 1.07572620e-09] [ 8.15559644e-10 -1.15001305e-09 -1.07572620e-09] [ 8.15559644e-10 1.15001305e-09 -1.07572620e-09] [-8.15559644e-10 1.15001305e-09 1.07572620e-09] [-9.21046911e-10 1.26230475e-09 9.92388463e-10] [ 9.21046911e-10 1.26230475e-09 -9.92388463e-10] [ 9.21046911e-10 -1.26230475e-09 -9.92388463e-10] [-9.21046911e-10 -1.26230475e-09 9.92388463e-10] [-1.81707752e-10 1.65147951e-10 -1.41084717e-09] [ 1.81707752e-10 1.65147951e-10 1.41084717e-09] [ 1.81707752e-10 -1.65147951e-10 1.41084717e-09] [-1.81707752e-10 -1.65147951e-10 -1.41084717e-09] [-1.31542044e-09 2.01914571e-10 -1.13325770e-10] [ 1.31542044e-09 2.01914571e-10 1.13325770e-10] [ 1.31542044e-09 -2.01914571e-10 1.13325770e-10] [-1.31542044e-09 -2.01914571e-10 -1.13325770e-10] [ 3.36613949e-09 -5.11327181e-10 -5.29924600e-10] [-3.36613949e-09 -5.11327181e-10 5.29924600e-10] [-3.36613949e-09 5.11327181e-10 5.29924600e-10] [ 3.36613949e-09 5.11327181e-10 -5.29924600e-10] [ 2.51383908e-09 -1.07589262e-10 1.52954136e-09] [-2.51383908e-09 -1.07589262e-10 -1.52954136e-09] [-2.51383908e-09 1.07589262e-10 -1.52954136e-09] [ 2.51383908e-09 1.07589262e-10 1.52954136e-09] [ 1.82184086e-09 3.88601210e-09 4.63960137e-09] [-1.82184086e-09 3.88601210e-09 -4.63960137e-09] [-1.82184086e-09 -3.88601210e-09 -4.63960137e-09] [ 1.82184086e-09 -3.88601210e-09 4.63960137e-09] [ 1.43314085e-09 7.25364837e-11 -2.43834447e-09] [-1.43314085e-09 7.25364837e-11 2.43834447e-09] [-1.43314085e-09 -7.25364837e-11 2.43834447e-09] [ 1.43314085e-09 -7.25364837e-11 -2.43834447e-09]] stress = [-5.89403045e-12 8.16414871e-11 4.87587261e-11 -5.38360306e-31 -2.74695321e-11 1.67184929e-29] energy per atom = -4.601656586235768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0